Subscribe: MedWorm: Molecular Biology
http://www.medworm.com/rss/medicalfeeds/specialities/Molecular-Biology.xml
Preview: MedWorm: Molecular Biology

MedWorm: Molecular Biology



MedWorm.com provides a medical RSS filtering service. Over 7000 RSS medical sources are combined and output via different filters. This feed contains the latest news and research in Molecular Biology



Last Build Date: Mon, 28 Mar 2016 06:14:03 +0100

 



Recent Advances in Elucidating Nematode Moulting - Prospects of Using Oesophagostomum dentatum as a Model.

Sun, 27 Mar 2016 23:51:02 +0100

Authors: Ondrovics M, Gasser RB, Joachim A Abstract There are major gaps in our knowledge of many molecular biological processes that take place during the development of parasitic nematodes, in spite of the fact that understanding such processes could lead to new ways of treating and controlling parasitic diseases via the disruption of one or more biological pathways in the parasites. Progress in genomics, transcriptomics, proteomics and bioinformatics now provides unique opportunities to investigate the molecular basis of key developmental processes in parasitic nematodes. The porcine nodule worm, Oesophagostomum dentatum, represents a large order (Strongylida) of socioeconomically important nematodes, and provides a useful platform for exploring molecular developmental processes...

MedWorm Sponsor Message: Directory of the best January Sales in the UK. Find the best Christmas presents too.




Altered expression of stromal interaction molecule (STIM)-calcium release-activated calcium channel protein (ORAI) and inositol 1,4,5-trisphosphate receptors (IP3Rs) in cancer: will they become a new battlefield for oncotherapy?

Sun, 27 Mar 2016 08:49:02 +0100

Authors: Wen J, Huang YC, Xiu HH, Shan ZM, Xu KQ Abstract The stromal interaction molecule (STIM)-calcium release-activated calcium channel protein (ORAI) and inositol 1,4,5-trisphosphate receptors (IP3Rs) play pivotal roles in the modulation of Ca(2+)-regulated pathways from gene transcription to cell apoptosis by driving calcium-dependent signaling processes. Increasing evidence has implicated the dysregulation of STIM-ORAI and IP3Rs in tumorigenesis and tumor progression. By controlling the activities, structure, and/or expression levels of these Ca(2+)-transporting proteins, malignant cancer cells can hijack them to drive essential biological functions for tumor development. However, the molecular mechanisms underlying the participation of STIM-ORAI and IP3Rs in the biological ...



Neutrophil myeloperoxidase and its substrates: formation of specific markers and reactive compounds during inflammation.

Sun, 27 Mar 2016 07:01:02 +0100

Authors: Kato Y Abstract Myeloperoxidase is an inflammatory enzyme that generates reactive hypochlorous acid in the presence of hydrogen peroxide and chloride ion. However, this enzyme also uses bromide ion or thiocyanate as a substrate to form hypobromous or hypothiocyanous acid, respectively. These species play important roles in host defense against the invasion of microorganisms. In contrast, these enzyme products modify biomolecules in hosts during excess inflammation, indicating that the action of myeloperoxidase is both beneficial and harmful. Myeloperoxidase uses other endogenous compounds, such as serotonin, urate, and l-tyrosine, as substrates. This broad-range specificity may have some biological implications. Target molecules of this enzyme and its products vary, includ...



The microRNA-124-iGluR2/3 pathway regulates glucagon release from alpha cells.

Sun, 27 Mar 2016 05:28:02 +0100

Authors: Zhang H, Liu R, Deng T, Wang X, Lang H, Qu Y, Duan J, Ying G, Huang D, Ba Y Abstract Glucagon, secreted from islet alpha cells, plays an important role in regulating glucose homeostasis; however, the molecular mechanism underlying this process is not fully understood. Previous studies have demonstrated that miRNAs are involved in the function of alpha cells. Glutamate promotes glucagon secretion by mediating the opening of Ca2+ channels. In this present, iGluR2 and iGluR3 levels were significantly increased in fasting-treated mouse islets. Additional studies showed that miR-124-3p simultaneously regulates the expression of iGluR2 and iGluR3 through the direct targeting of mRNA 3'UTR of these two genes. The miR-124-iGluRs pathway also contributed to the high level of glucag...



Regulation of signaling events involved in the pathophysiology of neovascular AMD.

Sun, 27 Mar 2016 01:44:02 +0100

Authors: Wang H, Hartnett ME Abstract Neovascular age-related macular degeneration (AMD) is a complex disease in which an individual's genetic predisposition is affected by aging and environmental stresses, which trigger signaling pathways involving inflammation, oxidation, and/or angiogenesis in the RPE cells and choroidal endothelial cells (CECs), to lead to vision loss from choroidal neovascularization. Antiangiogenic therapies have greatly improved clinical outcomes in the last decade; however, vision improves in less than half of patients treated for neovascular AMD, and treatments remain inadequate for atrophic AMD. Many studies focus on genetic predisposition or the association of outcomes in trials of human neovascular AMD but are unable to evaluate the effects between diff...



Contextualizing the Genes Altered in Bladder Neoplasms in Pediatric andTeen Patients Allows Identifying Two Main Classes of Biological ProcessesInvolved and New Potential Therapeutic Targets.

Sun, 27 Mar 2016 00:22:02 +0100

Authors: Porrello A, Piergentili RB Abstract Research on bladder neoplasms in pediatric and teen patients (BNPTP) has described 21 genes, which are variously involved in this disease and are mostly responsible for deregulated cell proliferation. However, due to the limited number of publications on this subject, it is still unclear what type of relationships there are among these genes and which are the chances that, while having different molecular functions, they i) act as downstream effector genes of well-known pro- or anti- proliferative stimuli and/or interplay with biochemical pathways having oncological relevance or ii) are specific and, possibly, early biomarkers of these pathologies. A Gene Ontology (GO)-based analysis showed that these 21 genes are involved in biological ...



Effects of hyperthermia as a mitigation strategy in DNA damage-based cancer therapies

Sat, 26 Mar 2016 23:00:00 +0100

Publication date: Available online 26 March 2016 Source:Seminars in Cancer Biology Author(s): Theodora Mantso, George Goussetis, Rodrigo Franco, Sotiris Botaitis, Aglaia Pappa, Mihalis Panayiotidis Utilization of thermal therapy (hyperthermia) is defined as the application of exogenous heat induction and represents a concept that is far from new as it goes back to ancient times when heat was used for treating various diseases, including malignancies. Such therapeutic strategy has gained even more popularity (over the last few decades) since various studies have shed light into understanding hyperthermia's underlying molecular mechanism(s) of action. In general, hyperthermia is applied as complementary (adjuvant) means in therapeutic protocols combining chemotherapy and/or irradiati...



Genetic mouse embryo assay: improving performance and quality testing for assisted reproductive technology (ART) with a functional bioassay.

Sat, 26 Mar 2016 17:42:03 +0100

CONCLUSIONS: This novel approach provides a superior MEA that is more meaningful and sensitive for detection of embryotoxicity than morphological assessment alone. PMID: 27009109 [PubMed - in process] (Source: Reproductive Biology)



Fine-tuning of eTRPM8 expression and activity conditions keratinocyte fate.

Sat, 26 Mar 2016 16:35:02 +0100

Authors: Bidaux G, Borowiec AS, Prevarskaya N, Gordienko D Abstract Recently, we reported the cloning and characterization of short isoform of the icilin-activated cold receptor TRPM8 channel in keratinocytes, dubbed eTRPM8. We demonstrated that eTRPM8 via fine tuning of the endoplasmic reticulum (ER) - mitochondria Ca(2+) shuttling regulates mitochondrial ATP and superoxide (O2(•-)) production and, thereby, mediates control of epidermal homeostasis by mild cold. Here, we provide additional information explaining why eTRPM8 suppression and TRPM8 stimulation both inhibit keratinocyte growth. We also demonstrate that stimulation of eTRPM8 with icilin may give rise to sustained oscillatory responses. Furthermore, we show that ATP-induced cytosolic and mitochondrial Ca(2+) responses ...



Exploring the conformational and binding properties of unphosphorylated/phosphorylated monomeric and trimeric Bcl‐2 through docking and molecular dynamics simulations

Sat, 26 Mar 2016 13:34:18 +0100

This article is protected by copyright. All rights reserved. (Source: Biopolymers)

MedWorm Sponsor Message: Directory of the best January Sales in the UK. Find the best Christmas presents too.




Molecular distribution and toxicity assessment of praseodymium by Spirodela polyrrhiza

Fri, 25 Mar 2016 23:00:00 +0100

In this study, the physiological, biochemical, and ultrastructural responses of Spirodela polyrrhiza to elevated concentrations of praseodymium (Pr), ranging from 0 to 60μM, were investigated over 20 d exposure. The results showed that the accumulation of Pr in S. polyrrhiza occurred in a concentration-dependent manner. The accumulation of Pr in biomacromolecules decreased in the order of cellulose and pectin (65–69%), crude proteins (18–25%), crude polysaccharides (6–10%), crude lipids (3%–4%). Significant increases in malondialdehyde (MDA), and decreases in photosynthetic pigment, soluble protein, and unsaturated fatty acids showed that Pr induced oxidative stress. Inhibitory effects on photosystem II and the degradation of the reaction center proteins D1 and D2 were revealed by...



Mitochondrial dysfunctions in 7-ketocholesterol-treated 158N oligodendrocytes without or with α-tocopherol: Impacts on the cellular profil of tricarboxylic cycle-associated fatty acids, long chain saturated and unsaturated fatty acids, oxysterols, cholesterol and cholesterol precursors

Fri, 25 Mar 2016 23:00:00 +0100

Publication date: Available online 25 March 2016 Source:The Journal of Steroid Biochemistry and Molecular Biology Author(s): Valerio Leoni, Thomas Nury, Anne Vejux, Amira Zarrouk, Claudio Caccia, Meryam Debbabi, Agnès Fromont, Randa Sghaier, Thibault Moreau, Gérard Lizard In multiple sclerosis (MS) a process of white matter degradation leading to demyelination is observed. Oxidative stress, inflammation, apoptosis, necrosis and/or autophagy result together into a progressive loss of oligodendrocytes. 7-ketocholesterol (7KC), found increased in the cerebrospinal fluid of MS patients, triggers a rupture of RedOx homeostasis associated with mitochondrial dysfunctions, aptoptosis and autophagy (oxiapoptophagy) in cultured murine oligodendrocytes (158N). α-tocopherol is able to m...



Quercitrin treatment protects endothelial progenitor cells from oxidative damage via inducing autophagy through extracellular signal-regulated kinase

Fri, 25 Mar 2016 23:00:00 +0100

In this study, we showed that quercitrin treatment reduced the apoptosis of EPCs caused by oxidized low-density lipoprotein (ox-LDL) in a dose-dependent manner. Quercitrin improved tube formation, migration and adhesion of ox-LDL-treated EPCs. To determine the effect of quercitrin in vivo, EPCs treated with or without ox-LDL and quercitrin were locally injected into the ischemic hind limb muscle of nude mice. Those injected with EPCs treated with ox-LDL and quercitrin showed significantly increased local accumulation of EPCs, blood flow recovery and capillary density compared with the control and ox-LDL only groups. Furthermore, we showed that quercitrin enhanced autophagy and upregulated mitogen-activated protein kinase and ERK phosphorylation in a dose-dependent manner in vitro. Autophag...



Insulin-like growth factor 1 (IGF-1) therapy: Mitochondrial dysfunction and diseases

Fri, 25 Mar 2016 23:00:00 +0100

Publication date: Available online 25 March 2016 Source:Biochimica et Biophysica Acta (BBA) - Molecular Basis of Disease Author(s): M.C. Sádaba, I. Martín-Estal, J.E. Puche, I. Castilla-Cortázar This review resumes the association between mitochondrial function and diseases, especially neurodegenerative diseases. Additionally, it summarizes the major role of IGF-1 as a mitochondrial protector, as studied in several experimental models (cirrhosis, aging…). The contribution of mitochondrial dysfunction to impairments in insulin metabolic signaling is also suggested by gene array analysis showing that reductions in gene expression, that regulates mitochondrial ATP production, are associated with insulin resistance and type 2 diabetes mellitus. Moreover, reductions in oxidative capa...



Self- and N2-collisional broadening coefficients of ethylene in the 1800 - 2350 cm-1 spectral region

Fri, 25 Mar 2016 23:00:00 +0100

Publication date: Available online 25 March 2016 Source:Journal of Molecular Spectroscopy Author(s): A. Ben Hassen, S. Galalou, F. Kwabia Tchana, M. Dhib, H. Aroui Self- and N2- broadening coefficients have been retrieved for 566 lines of C2H4 at room temperature in the 5 μm region including the ν7 + ν8, ν4 + ν8, ν6 + ν10, ν6 + ν7, ν4 + ν6 and ν3 + ν10 vibrational bands. Measurements have been performed using Fourier transform infrared spectroscopy. The lines were fitted with a single-spectrum non-linear least squares fitting procedure of Voigt profiles which appeared to properly model the observed molecular line shapes within the noise level. The experimental results are compared with theoretical values calculated using the Robert and Bonamy formalism which reproduces ...

MedWorm Sponsor Message: Directory of the best January Sales in the UK. Find the best Christmas presents too.




The torsional and rotation-torsion spectra of CD2HOH

Fri, 25 Mar 2016 23:00:00 +0100

Publication date: Available online 25 March 2016 Source:Journal of Molecular Spectroscopy Author(s): M. Ndao, F. Kwabia Tchana, L.H. Coudert, R.A. Motiyenko, L. Margulès, J. Barros, L. Manceron, P. Roy The torsional and rotation-torsion spectra of the doubly deuterated species of methanol CD2HOH have been analyzed using submillimeter wave, terahertz, and far infrared spectra. 101 torsional subbands, with subband centers ranging from 2.3 to 626 cm−1, were assigned. Analysis of these yielded kinetic energy and hindering potential parameters of the torsional Hamiltonian describing the large amplitude internal rotation of the CD2H methyl group with respect to the hydroxyl group. 3271 rotation and rotation-torsion transitions, involving the 24 torsional levels up to e 1 with ...



Aims and Methods of Biosteganography

Fri, 25 Mar 2016 23:00:00 +0100

Publication date: Available online 25 March 2016 Source:Journal of Biotechnology Author(s): Tyler D.P. Brunet Applications of biotechnology to information security are now possible and have potentially far reaching political and technological implications. This change in information security practices, initiated by advancements in molecular biological and biotechnology, warrants reasonable and widespread consideration by biologists, biotechnologists and philosophers. I offer an explication of the landmark contributions, developments and current possibilities of biosteganography—the process of transmitting secure messages via biological mediums. I address, i) how information can be stored and encoded in biological mediums, ii) how biological mediums (e.g. DNA, RNA, protein) and storage...



Molecular and biological characterisation of two novel pomo-like viruses associated with potato ( Solanum tuberosum ) fields in Colombia

Fri, 25 Mar 2016 23:00:00 +0100

Abstract Potato is the fourth most important crop worldwide that is used as a staple food, after rice, wheat and maize. The crop can be affected by a large number of pathogens, including fungi, oomycetes, bacteria and viruses. Diseases caused by viruses are among the most important factors contributing to reduced quality and yield of the crop. Potato mop-top virus (genus Pomovirus) induces necrotic flecks in the tuber flesh and skin of potato in temperate countries. Spongospora subterranea is the vector of PMTV. Both the virus and its vector cause disease in potato. In Colombia, PMTV has been detected throughout the country together with a novel pomo-like virus in the centre (Cundinamarca and Boyacá) and south west (Nariño) of the country. We studied the molecular and biological...



Molecules, Vol. 21, Pages 410: Synthesis, Molecular Modelling and Biological Evaluation of Novel Heterodimeric, Multiple Ligands Targeting Cholinesterases and Amyloid Beta

Fri, 25 Mar 2016 23:00:00 +0100

Cholinesterases and amyloid beta are one of the major biological targets in the search for a new and efficacious treatment of Alzheimer’s disease. The study describes synthesis and pharmacological evaluation of new compounds designed as dual binding site acetylcholinesterase inhibitors. Among the synthesized compounds, two deserve special attention—compounds 42 and 13. The former is a saccharin derivative and the most potent and selective acetylcholinesterase inhibitor (EeAChE IC50 = 70 nM). Isoindoline-1,3-dione derivative 13 displays balanced inhibitory potency against acetyl- and butyrylcholinesterase (BuChE) (EeAChE IC50 = 0.76 μM, EqBuChE IC50 = 0.618 μM), and it inhibits amyloid beta aggregation (35.8% at 10 μM). Kinetic studies show that the developed compounds act as mixed o...



In-silico Bonding Schemes to Encode Chemical Bonds involving Sharing of Electrons in Molecular Structures

Fri, 25 Mar 2016 23:00:00 +0100

Publication date: Available online 25 March 2016 Source:Journal of Molecular Graphics and Modelling Author(s): Sankar Punnaivanam, Jerome Pastal Raj Sathiadhas, Vinoth Panneerselvam Encoding of covalent and coordinate covalent bonds in molecular structures using ground state valence electronic configuration is achieved. The bonding due to electron sharing in the molecular structures is described with five fundamental bonding categories viz. uPair-uPair, lPair-uPair, uPair-lPair, vPair-lPair, and lPair-lPair. The involvement of lone pair electrons and the vacant electron orbitals in chemical bonding are explained with bonding schemes namely “target vacant promotion”, “source vacant promotion”, “target pairing promotion”, “source pairing promotion”, “source cation prom...

MedWorm Sponsor Message: Directory of the best January Sales in the UK. Find the best Christmas presents too.




Virtual Screening of Eighteen Million Compounds against Dengue Virus: Combined Molecular Docking and Molecular Dynamics Simulations Study

Fri, 25 Mar 2016 23:00:00 +0100

Publication date: Available online 25 March 2016 Source:Journal of Molecular Graphics and Modelling Author(s): Shaher Bano Mirza, Ramin Ekhteiari Salmas, M.Qaiser Fatmi, Serdar Durdagi Dengue virus is a major issue of tropical and sub-tropical regions. Dengue virus has been the cause behind the major alarming epidemics in the history with mass causalities from the decades. Unavailability of on-shelf drugs for the prevention of further proliferation of virus inside the human body results in immense number of deaths each year. This issue necessitates the design of novel anti-dengue drug. The protease enzyme pathway is the critical target for drug design due to its significance in the replication, survival and other cellular activities of dengue virus. Therefore, approximately eighteen ...



CTViz: A Tool for the Visualization of Transport in Nanocomposites

Fri, 25 Mar 2016 23:00:00 +0100

Publication date: Available online 25 March 2016 Source:Journal of Molecular Graphics and Modelling Author(s): Benjamin Beach, Joshua Brown, Taylor Tarlton, Pedro Derosa A visualization tool (CTViz) for charge transport processes in 3-D hybrid materials (nanocomposites) was developed, inspired by the need for a graphical application to assist in code debugging and data presentation of an existing in-house code. As the simulation code grew, troubleshooting problems grew increasingly difficult without an effective way to visualize 3-D samples and charge transport in those samples. CTViz is able to produce publication and presentation quality visuals of the simulation box, as well as static and animated visuals of the paths of individual carriers through the sample. CTViz was designed t...



Homology Modeling and Molecular Docking Studies of Drosophila and Aedes Sex Peptide Receptors

Fri, 25 Mar 2016 23:00:00 +0100

Publication date: Available online 25 March 2016 Source:Journal of Molecular Graphics and Modelling Author(s): Jeong-hyun Kim, Soo-Kyung Kim, Jae-Hyuk Lee, Young-Joon Kim, William A. Goddard, Yong-Chul Kim The Drosophila melanogaster sex peptide receptor (DrmSPR), which is a G protein-coupled receptor (GPCR), is known as the specific receptor for sex peptide (SP). It is responsible for the reproductive behavior in the Drosophila model system; in particular, it is involved in the post-mating responses such as the increase in egg-laying ability and decrease in receptivity in females. In a previous study, we discovered a small molecule agonist of DrmSPR for the first time, which could not, however, activate Aedes aegypti SPR (AedesSPR). To investigate the binding mechanism of the smal...



DFT Study of the Chlorine Promotion Effect on the Ethylene Adsorption over Iron Clusters

Fri, 25 Mar 2016 23:00:00 +0100

In this study, we attempt to provide a sensible justification for this phenomenon by the natural bond orbital (NBO) and quantum theory of atoms-in-molecules (QTAIM) analyses. Graphical abstract (Source: Journal of Molecular Graphics and Modelling)



Host-guest inclusion system of oleanolic acid with methyl-β-cyclodextrin: Preparation, characterization and anticancer activity

Fri, 25 Mar 2016 23:00:00 +0100

In this study, the solid inclusion complex of oleanolic acid (OA) with methyl-β-cyclodextrin (M-β-CD) was prepared and characterized by nuclear magnetic resonance (NMR), X-ray diffraction (XRD), scanning electron microscope (SEM) and differential scanning calorimetry (DSC). The inclusion behaviors of OA/M-β-CD complex were studied by fluorescence spectroscopy and the Job plot, which indicated a 1:1 inclusion mode between OA and M-β-CD. The stability constant (Ks) of the complex was 1072.30 ± 20 M−1 determined by spectral titration at 25 °C. Besides, the water solubility of OA was significantly increased to 8.2 mg/mL by inclusion complexation, compared to only ca. 0.012 μg/mL of free OA. The in vitro cytotoxicity of the inclusion complex was noticeably better than that of na...

MedWorm Sponsor Message: Directory of the best January Sales in the UK. Find the best Christmas presents too.




Design, synthesis and antibacterial activity of isatin derivatives as FtsZ inhibitors

Fri, 25 Mar 2016 23:00:00 +0100

Publication date: 5 August 2016 Source:Journal of Molecular Structure, Volume 1117 Author(s): Zhi-Min Lian, Juan Sun, Hai-Liang Zhu Seven isatin derivatives have been designed, and their chemical structures were characterized by single crystal X-ray diffraction studies, 1H NMR, MS, and elemental analysis. Structural stabilization followed by intramolecular as well as intermolecular H-bonds makes these molecules as perfect examples in molecular recognition with self-complementary donor and acceptor units within a single molecule. These compounds were evaluated for antimicrobial activities. Docking simulations have been performed to position compounds into the FtsZ active site to determine their probable binding models. All of the compounds exhibited better antibacterial activities. Int...



Long wavelength photochemistry of ozone and n-butylferrocene: A matrix isolation study

Fri, 25 Mar 2016 23:00:00 +0100

Publication date: 15 July 2016 Source:Journal of Molecular Structure, Volume 1116 Author(s): Laura F. Pinelo, Bruce S. Ault The photochemical reaction of ozone and n-butylferrocene has been studied using a combination of argon-matrix isolation, infrared spectroscopy, and theoretical calculations. The dark deposition produced a vivid green matrix that, when irradiated with red light, turned a brownish-red color. This green matrix as well as slightly red-shifted O3 infrared absorptions are indicative of the formation an initial charge transfer complex between ozone and n-butylferrocene. The spectral results support the photodissociation of the complexed ozone with red light (λ ≥ 600 nm) producing an oxygen atom, O(3P), and a dioxygen molecule, O2(3Σ). The O(3P) then reacts with n-...



Synthesis, crystal structure and magnetic properties of trinuclear chromium(III) basic carboxylate assembly: [Cr3O(salH)7(H2O)2] (salH2=salicylic acid), a new member of [Cr3O] family

Fri, 25 Mar 2016 23:00:00 +0100

Publication date: 15 July 2016 Source:Journal of Molecular Structure, Volume 1116 Author(s): Jinlong Dong, Bin Liu, Binsheng Yang Synthesizing a novel trinuclear chromium(III) basic carboxylate complex could give rise to new materials with interesting properties. Complex [Cr3O(salH)7(H2O)2] is formed in a one-pot, self-assembly reaction when the inert reaction mixture is exposed to dioxygen. The structural property of the complex has been acquired by single-crystal X-ray crystallography and further characterized by elemental analysis (EA), infrared (IR), UV–Visible (UV–Vis), fluorescence spectroscopy and thermo gravimetric and differential thermal analysis (TG–DTA). X–ray structural analysis shows a slightly distorted equilateral of the Cr triangle. The most important feature ...



Synthesis, X-ray crystallography, spectroscopic (FT-IR, 1H &13C NMR and UV), computational (DFT/B3LYP) and enzymes inhibitory studies of 7-hydroximinocholest-5-en-3-ol acetate

Fri, 25 Mar 2016 23:00:00 +0100

Publication date: 15 July 2016 Source:Journal of Molecular Structure, Volume 1116 Author(s): Faheem Ahmad, Mehtab Parveen, Mahboob Alam, Shaista Azaz, Ali Mohammed Malla, Mohammad Jane Alam, Dong-Ung Lee, Shabbir Ahmad The present study reports the synthesis of 7-Hydroximinocholest-5-en-3-ol acetate (syn. 3β-acetoxycholest-5-en-7-one oxime; in general, steroidal oxime). The identity of steroidal molecule was confirmed by NMR, FT-IR, MS, CHN microanalysis and X-ray crystallography. DFT calculations on the titled molecule have been performed. The molecular structure and spectra interpreted by Gaussian hybrid computational analysis theory (B3LYP) are found to be in good correlation with the experimental data obtained from the various spectrophotometric techniques. The vibrational b...



Predicting Microbial Interactions through Computational Approaches

Fri, 25 Mar 2016 23:00:00 +0100

Publication date: Available online 26 March 2016 Source:Methods Author(s): Chenhao Li, Lim Kun Ming Kenneth, Kern Rei Chng, Niranjan Nagarajan Microorganisms play a vital role in various ecosystems and characterizing interactions between them is an essential step towards understanding the organization and function of microbial communities. Computational prediction has recently become a widely used approach to investigate microbial interactions. We provide a thorough review of emerging computational methods organized by the type of data they employ. We highlight three major challenges in inferring interactions using metagenomic survey data and discuss the underlying assumptions and mathematics of interaction inference algorithms. In addition, we review interaction prediction methods r...

MedWorm Sponsor Message: Directory of the best January Sales in the UK. Find the best Christmas presents too.




Lipidomic profiling analysis reveals the dynamics of phospholipid molecules in Arabidopsis thaliana seedling growth.

Fri, 25 Mar 2016 23:00:00 +0100

Authors: Wang YS, Yao HY, Xue HW Abstract High-throughput lipidomic profiling provides a sensitive approach for discovering minor lipid species. By using an advance in electrospray ionization tandem mass spectrometry, a large set of phospholipid molecular species (126 species) with high resolution were identified from Arabidopsis seedling, of them 31 species are newly identified (16 are unique in plants), including 13 species of phosphatidic acid (PA), 9 phosphatidylcholine (PC), 6 phosphatidylinositol (PI) and 3 phosphatidylserine (PS). Further analysis of the lipidomic profile reveals dynamics of phospholipids and distinct species alterations during seedling development. PA molecules are found at the lowest levels in imbibition and follow an increasing trend during seedling growt...



Molecular evidence for biochemical diversification of phenolamide biosynthesis in rice plants.

Fri, 25 Mar 2016 23:00:00 +0100

Authors: Tanabe K, Hojo Y, Shinya T, Galis I Abstract Two phenolamides (PAs), p-coumaroylputrescine (CouP) and feruloylputrescine (FP) strongly accumulate in rice (Oryza sativa cv. Nipponbare) leaves subjected to attack of chewing and sucking herbivores. Here we identified and characterized in vitro three novel rice genes that mediated coumaroyl-CoA/ feruloyl-CoA conjugation to polyamines, putrescine and agmatine. Interestingly, two genes were highly specific for their polyamine substrates, encoding putrescine N-hydroxycinnamoyltransferase and agmatine N-hydroxycinnamoyltransferase, while the third enzyme could use both polyamines and it was therefore annotated as putrescine/agmatine N-hydroxycinnamoyltransferase. All genes were preferentially expressed in rice roots and developing...



Plasma from pre‐eclamptic patients induces the expression of the anti‐angiogenic miR‐195‐5p in endothelial cells

Fri, 25 Mar 2016 19:34:33 +0100

We examined the effect of plasma incubation from preeclampsia pregnant on the antiangiogenic miR‐195‐5p expression. Higher miR‐195‐5p expression was found in cultures incubated with preeclampsia plasma compared to those incubated with healthy pregnant plasma. Next, as VEGF is a target of miR‐195‐5p we have quantified its expression by real‐time qPCR and ELISA. We found reduced VEGF levels in culture incubated with preeclampsia plasma. Therefore, we have concluded that the higher expression of miR‐195‐5p in endothelial cell cultures incubated with preeclampsia plasma may contribute to decreased expression of VEGFA (gene and protein) and increased antiangiogenic status in preeclampsia. Therefore, this miR may be an important target in preeclampsia. (Source: Journal of Cellu...



Inhibiting Smad2/3 signaling in pluripotent mouse embryonic stem cells enhances endoderm formation by increasing transcriptional priming of lineage‐specifying target genes

Fri, 25 Mar 2016 19:34:24 +0100

Conclusions: Blocking Smad2/3 signaling in pluripotent stem cells results in epigenetic changes that enhance the capacity for endoderm differentiation. This article is protected by copyright. All rights reserved. (Source: Developmental Dynamics)



TAB3 O-GlcNAcylation promotes metastasis of triple negative breast cancer.

Fri, 25 Mar 2016 17:33:04 +0100

In this study, we have determined that the TAK1 binding protein 3 (TAB3) was O-GlcNAcylated at Ser408 by OGT in the TNBC, which was required for its Thr404 phosphorylation, TAK1 activationand downstream nuclear factor kappa B (NF-κB) activation in TNBC. O-GlcNAcylation of TAB3 was induced by p38 MAPK and it in turnenhances the TAK1 mediated p38MAPK activation, which forms the positive feedback loop in TAB3mediated NF-κB activation. In TNBC, TAB3O-GlcNAcylationmediated cell migration and invasion by activating its downstream NF-κB. The expression of TAB3 O-GlcNAcylation increased in TNBC patients, and it was significantly correlated with poor prognoses of the patients. Our study provides insights into the mechanism of TAB3 regulating activity and suggests its important implications in TN...

MedWorm Sponsor Message: Directory of the best January Sales in the UK. Find the best Christmas presents too.




Tall cell variant of papillary thyroid carcinoma: current evidence on clinicopathologic features and molecular biology.

Fri, 25 Mar 2016 17:33:04 +0100

Authors: Wang X, Cheng W, Liu C, Li J Abstract Tall cell variant (TCV) of papillary thyroid carcinoma (PTC) has been recognized for the past few decades as an entity showing aggressive biological behavior; however, there is considerable controversy regarding the definition, clinical and pathological features of TCV because of its rarity and difficult diagnosis. No clinical features can accurately diagnose TCV. Thus, the results of histocytology, immunohistochemistry and molecular genetics tests have important clinical implications for diagnosis. Given the aggressiveness and the increased recurrence and poor survival rates, more aggressive treatment approach and rigorous follow-up is required for patients with TCV. In the present article, we undertook a comprehensive review to summa...



CHIP: A new modulator of human malignant disorders.

Fri, 25 Mar 2016 17:33:04 +0100

Authors: Cao Z, Li G, Shao Q, Yang G, Zheng L, Zhang T, Zhao Y Abstract Carboxyl terminus of Hsc70-interacting protein (CHIP) is known as a chaperone-associated E3 for a variety of protein substrates. It acts as a link between molecular chaperones and ubiquitin-proteasome system. Involved in the process of protein clearance, CHIP plays a critical role in maintaining protein homeostasis in diverse conditions. Here, we provide a comprehensive review of our current understanding of CHIP and summarize recent advances in CHIP biology, with a focus on CHIP in the setting of malignancies. PMID: 27007160 [PubMed - as supplied by publisher] (Source: Oncotarget)



Rnf25/AO7 positively regulates wnt signaling via disrupting Nkd1-Axin inhibitory complex independent of its ubiquitin ligase activity.

Fri, 25 Mar 2016 17:33:04 +0100

Authors: Gao R, Ma LQ, Du X, Zhang TT, Zhao L, Liu L, Liu JC, Guo F, Cheng Z, Huang H Abstract Wnt signaling components have been shown to control key events in embryogenesis and to maintain tissue homeostasis in the adult. Nkd1/2 and Axin1/2 protein families are required for feedback regulation of Wnt signaling. The mechanisms by which Nkd1 and Nkd2 exhibit significant differences in signal transduction remain incompletely understood. Here we report that Rnf25/AO7, a previously identified E3 ubiquitin ligase for Nkd2, physically interacts with Nkd1 and Axin in an E3 ligase-independent manner to strengthen Wnt signalling. To determine the biological role of Rnf25 in vivo, we found that the renal mesenchymal cell, in which rnf25 was knocked-down, also exhibited more epithelial chara...



Molecular and clinical significance of fibroblast growth factor 2 (FGF2 /bFGF) in malignancies of solid and hematological cancers for personalized therapies.

Fri, 25 Mar 2016 17:33:04 +0100

Authors: Akl MR, Nagpal P, Ayoub NM, Tai B, Prabhu SA, Capac CM, Gliksman M, Goy A, Suh KS Abstract Fibroblast growth factor (FGF) signaling is essential for normal and cancer biology. Mammalian FGF family members participate in multiple signaling pathways by binding to heparan sulfate and FGF receptors (FGFR) with varying affinities. FGF2 is the prototype member of the FGF family and interacts with its receptor to mediate receptor dimerization, phosphorylation, and activation of signaling pathways, such as Ras-MAPK and PI3K pathways. Excessive mitogenic signaling through the FGF/FGFR axis may induce carcinogenic effects by promoting cancer progression and increasing the angiogenic potential, which can lead to metastatic tumor phenotypes. Dysregulated FGF/FGFR signaling is associat...



Protein Phosphatase, Mg2+/Mn2+-dependent 1A controls the innate antiviral and antibacterial response of macrophages during HIV-1 and Mycobacterium tuberculosis infection.

Fri, 25 Mar 2016 17:33:04 +0100

Authors: Sun J, Schaaf K, Duverger A, Wolschendorf F, Speer A, Wagner F, Niederweis M, Kutsch O Abstract Co-infection with HIV-1 and Mycobacterium tuberculosis (Mtb) is a major public health issue. While some research has described how each pathogen accelerates the course of infection of the other pathogen by compromising the immune system, very little is known about the molecular biology of HIV-1/Mtb co-infection at the host cell level. This is somewhat surprising, as both pathogens are known to replicate and persist in macrophages. We here identify Protein Phosphatase, Mg2+/Mn2+-dependent 1A (PPM1A) as a molecular link between Mtb infection and increased HIV-1 susceptibility of macrophages. We demonstrate that both Mtb and HIV-1 infection induce the expression of PPM1A in primary...

MedWorm Sponsor Message: Directory of the best January Sales in the UK. Find the best Christmas presents too.




Minimizing Postsampling Degradation of Peptides by a Thermal Benchtop Tissue Stabilization Method.

Fri, 25 Mar 2016 15:36:02 +0100

This study shows that conductive heat transfer is an easy-to-use and efficient procedure for the preservation of the molecular composition in biological samples. Region- and peptide-specific critical steps were identified and stabilization enabled the optimization of tissue handling and opioid peptide analysis. The result is improved diagnostic and research value of the samples with great benefits for basic research and clinical work. PMID: 27007059 [PubMed - as supplied by publisher] (Source: Biopreservation and Biobanking)



CodHonEditor: Spreadsheets for Codon Optimization and Editing of Protein Coding Sequences.

Fri, 25 Mar 2016 15:07:01 +0100

Authors: Takai K Abstract Gene synthesis is getting more important with the growing availability of low-cost commercial services. The coding sequences are often "optimized" as for the relative synonymous codon usage (RSCU) before synthesis, which is generally included in the commercial services. However, the codon optimization processes are different among different providers and are often hidden from the users. Here, the d'Hondt method, which is widely adopted as a method for determining the number of seats for each party in proportional-representation public elections, is applied to RSCU fitting. This allowed me to make a set of electronic spreadsheets for manual design of protein coding sequences for expression in Escherichia coli, with which users can see the process of codon o...



Introduction to Cheminformatics.

Fri, 25 Mar 2016 14:29:02 +0100

Authors: Wishart DS Abstract Cheminformatics is a field of information technology that focuses on the collection, storage, analysis, and manipulation of chemical data. The chemical data of interest typically includes information on small molecule formulas, structures, properties, spectra, and activities (biological or industrial). Cheminformatics originally emerged as a vehicle to help the drug discovery and development process, however cheminformatics now plays an increasingly important role in many areas of biology, chemistry, and biochemistry. The intent of this unit is to give readers some introduction into the field of cheminformatics and to show how cheminformatics not only shares many similarities with the field of bioinformatics, but also enhances much of what is currently ...



Iris transillumination defect and its gene modulators do not correlate with intraocular pressure in the BXD family of mice.

Fri, 25 Mar 2016 13:49:01 +0100

CONCLUSIONS: Genetic modulators of IOP thus may be independently identified using the full array of BXD mice without concern for the presence of TIDs or mutations in Typr1 and/or Gpnmb. PMID: 27011731 [PubMed - as supplied by publisher] (Source: Molecular Vision)



Targeting of exon VI-skipping human RGR-opsin to the plasma membrane of pigment epithelium and co-localization with terminal complement complex C5b-9.

Fri, 25 Mar 2016 13:49:01 +0100

CONCLUSIONS: RGR-d may escape endoplasmic reticulum-associated degradation and in contrast to full-length RGR, traffick to the basolateral plasma membrane, particularly in younger subjects. RGR-d in the plasma membrane indicates that the protein is properly folded, as misfolded membrane proteins cannot otherwise sort to the plasma membrane. The close association of extracellular RGR-d with both vitronectin and C5b-9 suggests a potential role of RGR-d-containing deposits in complement activation. PMID: 27011730 [PubMed - as supplied by publisher] (Source: Molecular Vision)

MedWorm Sponsor Message: Directory of the best January Sales in the UK. Find the best Christmas presents too.




Effect of IFN-γ, IL-12 and IL-10 cytokine production and mRNA expression in tuberculosis patients with diabetes mellitus and their household contacts.

Fri, 25 Mar 2016 09:55:01 +0100

CONCLUSION: Cytokine responses of the patients retained after treatment highlighting the antigen importance, hence further studies with recombinant cytokines may help in coming up with a biomarker. Analogous immune responses of household contacts with the TBDM and PTB patients may assist in recognizing the high risk individuals. PMID: 27002606 [PubMed - in process] (Source: Cytokine)



Dendritic Cells in the Context of Human Tumors: Biology and Experimental Tools.

Fri, 25 Mar 2016 06:32:01 +0100

Authors: Volovitz I, Melzer S, Amar S, Bocsi J, Bloch M, Efroni S, Ram Z, Tárnok A Abstract Dendritic cells (DC) are the most potent and versatile antigen-presenting cells (APC) in the immune system. DC have an exceptional ability to comprehend the immune context of a captured antigen based on molecular signals identified from its vicinity. The analyzed information is then conveyed to other immune effector cells. Such capability enables DC to play a pivotal role in mediating either an immunogenic response or immune tolerance towards an acquired antigen. This review summarizes current knowledge on DC in the context of human tumors. It covers the basics of human DC biology, elaborating on the different markers, morphology and function of the different subsets of human DC. Human bloo...



New class of molecular 'lightbulbs' illuminate MRI

Fri, 25 Mar 2016 04:00:00 +0100

(Duke University) Duke scientists have discovered a new class of molecular tags that enhance MRI signals by 10,000-fold and generate detectable signals that last over an hour. The tags are biocompatible and inexpensive to produce, paving the way for widespread use of MRI to monitor the metabolic processes of conditions like cancer and heart disease in real time. (Source: EurekAlert! - Biology)



Docking and Molecular Dynamics simulation study of EGFR1 with EGF like peptides to understand molecular interactions

Fri, 25 Mar 2016 00:34:29 +0100

Mol. BioSyst., 2016, Accepted ManuscriptDOI: 10.1039/C6MB00032K, PaperD.Raja Sudhakar, Kalaiarasan Ponnusamy, Naidu Subba RaoEpidermal Growth Factor Receptors (EGFRs) is an oncogene which regulates the expression of genes in various pathways, which allows cells to grow and divide. EGF-like growth factors binds to the...The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Molecular Biosystems)



Structural and Morphological Diversity of Self-assembled Synthetic [gamma]-Amino Acid Containing Peptides

Fri, 25 Mar 2016 00:34:29 +0100

Org. Biomol. Chem., 2016, Accepted ManuscriptDOI: 10.1039/C6OB00380J, PaperApurba K Das, Maruthi Konda, Brice Kauffmann, Dnyaneshwar B RasaleRegulating the formation of nanostructural morphology of synthetic hybrid peptides through external stimuli is still a great challenge. Here, we report the synthesis of constrained amino acid building block gabapentin...The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Organic and Biomolecular Chemistry)

MedWorm Sponsor Message: Directory of the best January Sales in the UK. Find the best Christmas presents too.




First Total Synthesis of Trehalose Containing Tetrasaccharides from Mycobacterium smegmatis

Fri, 25 Mar 2016 00:34:29 +0100

Org. Biomol. Chem., 2016, Accepted ManuscriptDOI: 10.1039/C6OB00412A, CommunicationManishkumar A. Chaube, Vikram A. Sarpe, Santanu Jana, Suvarn S. KulkarniTotal synthesis of three important trehalose containing tetrasaccharides isolated from Mycobacterium smegmatis are reported for the first time, using regioselective opening of benzylidene acetals and steroselective glycosylations as key steps....The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Organic and Biomolecular Chemistry)



Enantioselective Organocatalytic Michael Addition of Isorhodanines to [small alpha], [small beta]-Unsaturated Aldehydes

Fri, 25 Mar 2016 00:34:29 +0100

Org. Biomol. Chem., 2016, Accepted ManuscriptDOI: 10.1039/C5OB02457A, PaperShanchao Wu, Yu Li, Yongqiang Zhang, Kun Fang, Guoqiang Dong, Na Liu, Zhenyuan Miao, Jianzhong Yao, Wei Wang, WN Zhang, Chunquan ShengMichael reaction of substituted isorhodanines with [small alpha], [small beta]-unsaturated aldehydes in the presence of catalytic amount of a chiral secondary amine is presented. This transformation proceeds in good to high yields...The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Organic and Biomolecular Chemistry)



Optimization of Fluorescent 8-Heteroaryl-Guanine Probes for Monitoring Protein-Mediated Duplex[rightward arrow]G-Quadruplex Exchange

Fri, 25 Mar 2016 00:34:29 +0100

In this study, we describe the thermal and optical properties of the thrombin binding aptamer (TBA) that has been modified at syn-G-tetrad positions with fluorescent 8-heteroaryl-2[prime or minute]-deoxyguanosine derivatives consisting of pyrrolyl...The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Organic and Biomolecular Chemistry)



Stereoselective synthesis of thiazino[4,3-a]indoles using the thia-Pictet-Spengler reaction of indoles bearing N-tethered thiols and vinylogous thiocarbonates

Fri, 25 Mar 2016 00:34:29 +0100

Org. Biomol. Chem., 2016, Advance ArticleDOI: 10.1039/C6OB00501B, CommunicationSantosh J. Gharpure, Santosh K. NandaThia-Pictet-Spengler cyclization is used for stereoselective synthesis of N-fused thiazinoindole derivatives. One-pot, sequential Friedel-Crafts alkylation - Pictet-Spengler cyclization and the synthesis of thiazino-oxepino-indole is developed.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Organic and Biomolecular Chemistry)



Structure, Regulation and Function of Gap Junctions in Liver.

Fri, 25 Mar 2016 00:34:05 +0100

Authors: Willebrords J, Crespo Yanguas S, Maes M, Decrock E, Wang N, Leybaert L, da Silva TC, Veloso Alves Pereira I, Jaeschke H, Cogliati B, Vinken M Abstract Gap junctions are a specialized group of cell-to-cell junctions that mediate direct intercellular communication between cells. They arise from the interaction of two hemichannels of adjacent cells, which in turn are composed of six connexin proteins. In liver, gap junctions are predominantly found in hepatocytes and play critical roles in virtually all phases of the hepatic life cycle, including cell growth, differentiation, liver-specific functionality and cell death. Liver gap junctions are directed through a broad variety of mechanisms ranging from epigenetic control of connexin expression to post-translational regulation...

MedWorm Sponsor Message: Directory of the best January Sales in the UK. Find the best Christmas presents too.




Macrophages Aggravate Hypoxia-Induced Cardiac Microvascular Endothelial Cell Injury via Peroxynitrite: Protection by Tongxinluo.

Fri, 25 Mar 2016 00:34:05 +0100

Authors: Wang X, Liu K, Li B, Li Y, Ye K, Qi J, Wang Y Abstract Activated macrophages contribute to endothelial dysfunction; however, it is unclear how peroxynitrite contributes to macrophage-mediated human cardiac microvascular endothelial cell (HCMEC) injury in hypoxia. In macrophage-HCMEC co-cultures subjected to hypoxia, there was an increase in hypoxia-inducible factor (HIF)-1α, HIF-2α, inducible nitric oxide synthase (iNOS), endothelin-converting enzyme (ECE)-1 and cyclooxygenase-2 (COX-2), and concomitant decrease in prostacyclin synthase (PGIS). This was mimicked by a peroxynitrite donor and attenuated by its decomposition catalyst. Tongxinluo (TXL) could decrease HIF-2α, iNOS, ECE-1 and COX-2 and increase PGIS in a dose-dependent manner, with increase of vascular endoth...



Elongatoolithid eggs containing oviraptorid (Theropoda, Oviraptorosauria) embryos from the Upper Cretaceous of Southern China

Fri, 25 Mar 2016 00:00:00 +0100

Oviraptorids, like many other dinosaurs, clearly had a complex pattern of skeletal growth involving numerous morphological changes. However, many ontogenetic skeletal changes in oviraptorids were previously un... (Source: BMC Evolutionary Biology)



Development of Semiclassical Molecular Dynamics Simulation Method

Thu, 24 Mar 2016 23:22:24 +0100

Phys. Chem. Chem. Phys., 2016, Accepted ManuscriptDOI: 10.1039/C5CP07655B, PaperHiroki Nakamura, Shinkoh Nanbu, Yoshiaki Teranishi, Ayumi OhtaVarious quantum mechanical effects such as nonadiabatic transition, quantum mechanical tunneling and coherence play crucial roles in a variety of chemical and biological systems. In this paper, we propose a...The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)



More From Less: High-Throughout Dual Polarity Lipid Imaging of Biological Tissues

Thu, 24 Mar 2016 23:22:19 +0100

Analyst, 2016, Accepted ManuscriptDOI: 10.1039/C6AN00169F, PaperShane Ellis, Jo Cappell, Nina Ogrinc Potocnik, Benjamin Balluff, Julie Hamaide, Annemie Van der Linden, Ron HeerenThe high ion signals produced by many lipids in mass spectrometry imaging make them an ideal molecular class to study compositional changes throughout tissue sections and their relationship with disease....The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Analyst latest articles)



[Perspective] A Big Bang in spliceosome structural biology

Thu, 24 Mar 2016 23:00:00 +0100

Look at a protein-coding gene in the genome of any eukaryote—be it animal, plant, fungus, or protist—and you will likely find the coding region fragmented by intervening sequences known as introns. When the gene is transcribed, these introns have to be removed from the pre-messenger RNA (pre-mRNA) before a protein can be made. How these introns are removed has been studied intensively for decades without the aid of a three-dimensional map of the highly dynamic machine at the heart of the process: the spliceosome. On page 1416 of this issue, Agafonov et al. report the first molecular-resolution reconstruction of a central assembly of the human spliceosome, the U4/U6.U5 triple small nuclear ribonucleoprotein (tri-snRNP) complex, using cryo-electron microscopy (cryo-EM) (1). Together with...

MedWorm Sponsor Message: Directory of the best January Sales in the UK. Find the best Christmas presents too.




[Research Article] Design and synthesis of a minimal bacterial genome

Thu, 24 Mar 2016 23:00:00 +0100

We used whole-genome design and complete chemical synthesis to minimize the 1079–kilobase pair synthetic genome of Mycoplasma mycoides JCVI-syn1.0. An initial design, based on collective knowledge of molecular biology combined with limited transposon mutagenesis data, failed to produce a viable cell. Improved transposon mutagenesis methods revealed a class of quasi-essential genes that are needed for robust growth, explaining the failure of our initial design. Three cycles of design, synthesis, and testing, with retention of quasi-essential genes, produced JCVI-syn3.0 (531 kilobase pairs, 473 genes), which has a genome smaller than that of any autonomously replicating cell found in nature. JCVI-syn3.0 retains almost all genes involved in the synthesis and processing of macromolecules. Un...



[Structural Biology] A human spliceosomal subcomplex

Thu, 24 Mar 2016 23:00:00 +0100

The spliceosome is an RNA and protein molecular machine that cuts out introns from messenger RNAs. Agafonov et al. used cryo-electron microscopy to determine the structure – [Read More] (Source: This Week in Science)



[Synthetic Biology] Designing and building a minimal genome

Thu, 24 Mar 2016 23:00:00 +0100

A goal in biology is to understand the molecular and biological function of every gene in a cell. One way to approach this is to build a minimal genome that includes only the genes – [Read More] (Source: This Week in Science)



Potential of neem (Azadirachta indica L.) for prevention and treatment of oncologic diseases

Thu, 24 Mar 2016 23:00:00 +0100

This article aims to present the collective and critical analysis of multiple phytoconstituents of A. indica and their molecular mechanisms implicated in cancer chemopreventive and therapeutic effects based on published preclinical and clinical results. Current limitations and future directions of research on this medicinal plant are also critically discussed. (Source: Seminars in Cancer Biology)



Cancers, Vol. 8, Pages 38: Differential miRNA-Expression as an Adjunctive Diagnostic Tool in Neuroendocrine Tumors of the Lung

Thu, 24 Mar 2016 23:00:00 +0100

Pulmonary malignancies with neuroendocrine differentiation represent a rare subclass of lung carcinomas, which vary in the extent of differentiation and grade of biological aggressiveness. In particular, neuroendocrine tumors are classified into well differentiated typical and atypical carcinoids as well as poorly differentiated large cell neuroendocrine and small cell lung carcinomas. Tiny MicroRNAs have been identified as reliable classifiers in distinct cancer types and seem to play important roles in cellular processes like regulation of cell growth, differentiation and apoptosis. In the present study, two different microRNAs (miR-21 and miR-34a) were explored for their involvements in pathogenesis of subtypes and finally in differential diagnosis of pulmonary neuroendocrine tumors. mi...

MedWorm Sponsor Message: Directory of the best January Sales in the UK. Find the best Christmas presents too.




MINIREVIEW: Dancing Protein Clouds [Molecular Biophysics]

Thu, 24 Mar 2016 23:00:00 +0100

Biologically active but floppy proteins represent a new reality of modern protein science. These intrinsically disordered proteins (IDPs) and hybrid proteins containing ordered and intrinsically disordered protein regions (IDPRs) constitute a noticeable part of any given proteome. Functionally, they complement ordered proteins, and their conformational flexibility and structural plasticity allow them to perform impossible tricks and be engaged in biological activities that are inaccessible to well folded proteins with their unique structures. The major goals of this minireview are to show that, despite their simplified amino acid sequences, IDPs/IDPRs are complex entities often resembling chaotic systems, are structurally and functionally heterogeneous, and can be considered an important p...



MINIREVIEW: Kinetics of Coupled Folding and Binding Reactions [Molecular Biophysics]

Thu, 24 Mar 2016 23:00:00 +0100

Intrinsically disordered proteins (IDPs) are characterized by a lack of persistent structure. Since their identification more than a decade ago, many questions regarding their functional relevance and interaction mechanisms remain unanswered. Although most experiments have taken equilibrium and structural perspectives, fewer studies have investigated the kinetics of their interactions. Here we review and highlight the type of information that can be gained from kinetic studies. In particular, we show how kinetic studies of coupled folding and binding reactions, an important class of signaling event, are needed to determine mechanisms. (Source: Journal of Biological Chemistry)



MINIREVIEW: Modulation of IDP Function by PTMs [Molecular Biophysics]

Thu, 24 Mar 2016 23:00:00 +0100

Post-translational modifications (PTMs) produce significant changes in the structural properties of intrinsically disordered proteins (IDPs) by affecting their energy landscapes. PTMs can induce a range of effects, from local stabilization or destabilization of transient secondary structure to global disorder-to-order transitions, potentially driving complete state changes between intrinsically disordered and folded states or dispersed monomeric and phase-separated states. Here, we discuss diverse biological processes that are dependent on PTM regulation of IDPs. We also present recent tools for generating homogenously modified IDPs for studies of PTM-mediated IDP regulatory mechanisms. (Source: Journal of Biological Chemistry)



MINIREVIEW: Proteins on the Order-Structure Continuum [Molecular Biophysics]

Thu, 24 Mar 2016 23:00:00 +0100

The traditional view of the structure-function paradigm is that a protein's function is inextricably linked to a well defined, three-dimensional structure, which is determined by the protein's primary amino acid sequence. However, it is now accepted that a number of proteins do not adopt a unique tertiary structure in solution and that some degree of disorder is required for many proteins to perform their prescribed functions. In this review, we highlight how a number of protein functions are facilitated by intrinsic disorder and introduce a new protein structure taxonomy that is based on quantifiable metrics of a protein's disorder. (Source: Journal of Biological Chemistry)



REPORT: Nicastrin {#x201C}Lid{#x201D} Is Dispensable for {gamma}-Secretase Activity [Molecular Bases of Disease]

Thu, 24 Mar 2016 23:00:00 +0100

Understanding of the structure of the γ-secretase complex consisting of presenilin (PS), anterior pharynx-defective 1 (APH-1), nicastrin (NCT), and presenilin enhancer 2 (PEN-2) is of significant therapeutic interest for the design of γ-secretase modulators for Alzheimer disease. The structure of γ-secretase revealed by cryo-EM approaches suggested a substrate binding mechanism for NCT, a bilobar structure that involved rotation of the two lobes around a central pivot and opening of a “lid” region that facilitates substrate recruitment. To validate this proposal, we expressed NCT that lacks the lid entirely, or a variety of NCT variants that harbor mutations at highly conserved residues in the lid region in NCT-deficient cells, and then assessed their impact on γ-secretase assembly...

MedWorm Sponsor Message: Directory of the best January Sales in the UK. Find the best Christmas presents too.




GGCT Activated by Eukaryotic Thioredoxins [Cell Biology]

Thu, 24 Mar 2016 23:00:00 +0100

The plant pathogenic bacterium Ralstonia solanacearum injects more than 70 effector proteins (virulence factors) into the host plant cells via the needle-like structure of a type III secretion system. The type III secretion system effector proteins manipulate host regulatory networks to suppress defense responses with diverse molecular activities. Uncovering the molecular function of these effectors is essential for a mechanistic understanding of R. solanacearum pathogenicity. However, few of the effectors from R. solanacearum have been functionally characterized, and their plant targets remain largely unknown. Here, we show that the ChaC domain-containing effector RipAY/RSp1022 from R. solanacearum exhibits γ-glutamyl cyclotransferase (GGCT) activity to degrade the major intracellular re...



Transcriptional Activation of ID1 by c-Jun/c-Fos [Signal Transduction]

Thu, 24 Mar 2016 23:00:00 +0100

ID1 (inhibitor of differentiation/DNA binding 1) acts an important role in metastasis, tumorigenesis, and maintenance of cell viability. It has been shown that the up-regulation of ID1 is correlated with poor prognosis and the resistance to chemotherapy of human cancers. However, the underlying molecular mechanism remains elusive. Here, we determined for the first time that up-regulating ID1 upon etoposide activation was mediated through AP-1 binding sites within the ID1 promoter and confirmed that ID1 enhanced cell resistance to DNA damage-induced apoptosis in esophageal squamous cell carcinoma cells. Ablation of c-Jun/c-Fos or ID1 expression enhanced etoposide-mediated apoptosis through increasing activity of caspase 3 and PARP cleavage. Moreover, c-Jun/c-Fos and ID1 were positively corr...



Oligomerization of Aquaporin-4 [Protein Structure and Folding]

Thu, 24 Mar 2016 23:00:00 +0100

The aquaporin (AQP) family of integral membrane protein channels mediate cellular water and solute flow. Although qualitative and quantitative differences in channel permeability, selectivity, subcellular localization, and trafficking responses have been observed for different members of the AQP family, the signature homotetrameric quaternary structure is conserved. Using a variety of biophysical techniques, we show that mutations to an intracellular loop (loop D) of human AQP4 reduce oligomerization. Non-tetrameric AQP4 mutants are unable to relocalize to the plasma membrane in response to changes in extracellular tonicity, despite equivalent constitutive surface expression levels and water permeability to wild-type AQP4. A network of AQP4 loop D hydrogen bonding interactions, identified ...



Group X sPLA2 Releases {omega}3 Lipids in Vivo [Molecular Bases of Disease]

Thu, 24 Mar 2016 23:00:00 +0100

Within the secreted phospholipase A2 (sPLA2) family, group X sPLA2 (sPLA2-X) has the highest capacity to hydrolyze cellular membranes and has long been thought to promote inflammation by releasing arachidonic acid, a precursor of pro-inflammatory eicosanoids. Unexpectedly, we found that transgenic mice globally overexpressing human sPLA2-X (PLA2G10-Tg) displayed striking immunosuppressive and lean phenotypes with lymphopenia and increased M2-like macrophages, accompanied by marked elevation of free ω3 polyunsaturated fatty acids (PUFAs) and their metabolites. Studies using Pla2g10-deficient mice revealed that endogenous sPLA2-X, which is highly expressed in the colon epithelium and spermatozoa, mobilized ω3 PUFAs or their metabolites to protect against dextran sulfate-induced colitis and...



PAR-2-mediated Nf-{kappa}B Activation Suppresses MicroRNA [Molecular Bases of Disease]

Thu, 24 Mar 2016 23:00:00 +0100

Oral cancer is the sixth most common cause of death from cancer with an estimated 400,000 deaths worldwide and a low (50%) 5-year survival rate. The most common form of oral cancer is oral squamous cell carcinoma (OSCC). OSCC is highly inflammatory and invasive, and the degree of inflammation correlates with tumor aggressiveness. The G protein-coupled receptor protease-activated receptor-2 (PAR-2) plays a key role in inflammation. PAR-2 is activated via proteolytic cleavage by trypsin-like serine proteases, including kallikrein-5 (KLK5), or by treatment with activating peptides. PAR-2 activation induces G protein-α-mediated signaling, mobilizing intracellular calcium and Nf-κB signaling, leading to the increased expression of pro-inflammatory mRNAs. Little is known, however, about PAR-2 ...

MedWorm Sponsor Message: Directory of the best January Sales in the UK. Find the best Christmas presents too.




Clusterin and A{beta}1-42 Oligomerization [Neurobiology]

Thu, 24 Mar 2016 23:00:00 +0100

The aggregation of amyloid β protein (Aβ) is a fundamental pathogenic mechanism leading to the neuronal damage present in Alzheimer disease, and soluble Aβ oligomers are thought to be a major toxic culprit. Thus, better knowledge and specific targeting of the pathways that lead to these noxious species may result in valuable therapeutic strategies. We characterized some effects of the molecular chaperone clusterin, providing new and more detailed evidence of its potential neuroprotective effects. Using a classical thioflavin T assay, we observed a dose-dependent inhibition of the aggregation process. The global analysis of time courses under different conditions demonstrated that clusterin has no effect on the elongation rate but mainly interferes with the nucleation processes (both pri...



CerS5 Deficiency Ameliorates Diet-induced Obesity [Molecular Bases of Disease]

Thu, 24 Mar 2016 23:00:00 +0100

Ceramides are bioactive sphingolipids, which are composed of sphingoid bases carrying acyl chains of various lengths. Ceramides are synthesized by a family of six ceramide synthases (CerS) in mammals, which produce ceramides with different N-linked acyl chains. Increased ceramide levels are known to contribute to the development of obesity and insulin resistance. Recently, it has been demonstrated that the ceramide acylation pattern is of particular importance for an organism to maintain energy homeostasis. However, which of the CerS family members are involved in this process is not yet completely known. Using newly developed CerS5 knock-out mice, we show here that CerS5 is essential to maintain cellular C16:0 sphingolipid pools in lung, spleen, muscle, liver, and white adipose tissue. Gl...



AhR Plays Protective Roles against Lipotoxicity [Molecular Bases of Disease]

Thu, 24 Mar 2016 23:00:00 +0100

Aryl hydrocarbon receptor (AhR) is a ligand-activated transcription factor regulating the expression of genes involved in xenobiotic response. Recent studies have suggested that AhR plays essential roles not only in xenobiotic detoxification but also energy metabolism. Thus, in this study, we studied the roles of AhR in lipid metabolism. Under high fat diet (HFD) challenge, liver-specific AhR knock-out (AhR LKO) mice exhibited severe steatosis, inflammation, and injury in the liver. Gene expression analysis and biochemical study revealed that de novo lipogenesis activity was significantly increased in AhR LKO mice. In contrast, induction of suppressor of cytokine signal 3 (Socs3) expression by HFD was attenuated in the livers of AhR LKO mice. Rescue of the Socs3 gene in the liver of AhR LK...



Nox2 Inhibition as Anti-nitration Strategy [Signal Transduction]

Thu, 24 Mar 2016 23:00:00 +0100

Using high throughput screening-compatible assays for superoxide and hydrogen peroxide, we identified potential inhibitors of the NADPH oxidase (Nox2) isoform from a small library of bioactive compounds. By using multiple probes (hydroethidine, hydropropidine, Amplex Red, and coumarin boronate) with well defined redox chemistry that form highly diagnostic marker products upon reaction with superoxide (O2̇̄), hydrogen peroxide (H2O2), and peroxynitrite (ONOO−), the number of false positives was greatly decreased. Selected hits for Nox2 were further screened for their ability to inhibit ONOO− formation in activated macrophages. A new diagnostic marker product for ONOO− is reported. We conclude that the newly developed high throughput screening/reactive oxygen species assays could als...



Sox11 Ablation Mimics the Pierre Robin Sequence [Molecular Bases of Disease]

Thu, 24 Mar 2016 23:00:00 +0100

In this study, we explored the role of Sox11 in palatogenesis by analyzing the developmental mechanism in cleft palate formation in mutants deficient in Sox11. Sox11 is expressed both in the developing palatal shelf and in the surrounding structures, including the mandible. We found that cleft palate occurs only in the mutant in which Sox11 is directly deleted. As in the wild type, the palatal shelves in the Sox11 mutant undergo outgrowth in a downward direction and exhibit potential for fusion and elevation. However, mutant palatal shelves encounter clefting, which is associated with a malpositioned tongue that results in physical obstruction of palatal shelf elevation at embryonic day 14.5 (E14.5). We found that loss of Sox11 led to reduced cell proliferation in the developing mandibular...

MedWorm Sponsor Message: Directory of the best January Sales in the UK. Find the best Christmas presents too.




Photoreceptor ARL3 [Molecular Bases of Disease]

Thu, 24 Mar 2016 23:00:00 +0100

Arf-like protein 3 (ARL3) is a ubiquitous small GTPase expressed in ciliated cells of plants and animals. Germline deletion of Arl3 in mice causes multiorgan ciliopathy reminiscent of Bardet-Biedl or Joubert syndromes. As photoreceptors are elegantly compartmentalized and have cilia, we probed the function of ARL3 (ADP-ribosylation factor (Arf)-like 3 protein) by generating rod photoreceptor-specific (prefix rod) and retina-specific (prefix ret) Arl3 deletions. In predegenerate rodArl3−/− mice, lipidated phototransduction proteins showed trafficking deficiencies, consistent with the role of ARL3 as a cargo displacement factor for lipid-binding proteins. By contrast, retArl3−/− rods and cones expressing Cre recombinase during embryonic development formed neither connecting cilia nor...



Low Genetic Quality Alters Key Dimensions of the Mutational Spectrum

Thu, 24 Mar 2016 23:00:00 +0100

by Nathaniel P. Sharp, Aneil F. Agrawal Mutations affect individual health, population persistence, adaptation, diversification, and genome evolution. There is evidence that the mutation rate varies among genotypes, but the causes of this variation are poorly understood. Here, we link differences in genetic quality with variation in spontaneous mutation in a Drosophila mutation accumulation experiment. We find that chromosomes maintained in low-quality genetic backgrounds experience a higher rate of indel mutation and a lower rate of gene conversion in a manner consistent with condition-based differences in the mechanisms used to repair DNA double strand breaks. These aspects of the mutational spectrum were also associated with body mass, suggesting that the effect of genetic quality on D...



Eupatilin induces Sestrin2-dependent autophagy to prevent oxidative stress

Thu, 24 Mar 2016 23:00:00 +0100

Abstract Eupatilin (5,7-dihydroxy-3,4,6-trimethoxyflavone) has many pharmacological activities including anti-inflammation, anti-oxidant and anti-cancer effects. Autophagy is the basic cellular machinery involving the digestion of damaged cellular components. In the present study, we investigated the protection effects of eupatilin against arachidonic acid (AA) and iron-induced oxidative stress in HepG2 cells and tried to elucidate the molecular mechanisms responsible. Eupatilin increased cell viability against AA + iron in a concentration-dependent manner and prevented mitochondrial dysfunction and reactive oxygen species (ROS) production. In addition, AA + iron increased the levels of pro-apoptotic proteins and these changes were prevented by eupatilin. Eupatilin also induce...



Graphene Confinement Effects on Melting/Freezing Point and Structure and Dynamics Behavior of Water

Thu, 24 Mar 2016 23:00:00 +0100

Publication date: Available online 25 March 2016 Source:Journal of Molecular Graphics and Modelling Author(s): Masumeh Foroutan, S. Mahmood Fatemi, F. Shokouh In this work, the melting/freezing point of confined water between two graphene sheets was calculated from the direct coexistence of the solid-liquid interface. Also, molecular dynamics simulation of confined liquid water-ice between two graphene sheets was applied. The phase transition temperature of the confined ice-water mixture was calculated as 240 K that was 29 K less than the non-confined ice-water system. In order to study the behavior of water molecules at different distances from the graphene sheets, 5 regions were provided using some imaginary planes, located between two graphene sheets. The obtained simulation result...



A new two-parameter equation for correlation and prediction of densities as a function of concentration and temperature in binary aqueous solutions

Thu, 24 Mar 2016 23:00:00 +0100

Publication date: July 2016 Source:Journal of Molecular Liquids, Volume 219 Author(s): Alexander Apelblat A detailed numerical analysis of the literature densities in aqueous solutions was performed in order to obtain their representation which will be simple and accurate for engineering and physical calculations, and will also be suitable for reliable predictions of densities as a function of concentration and temperature. This was achieved by introducing a new two-parameter equation for densities which includes the pure water density at a given temperature and the function F(w)=Aw+Bw2. The adjustable parameters A and B are independent of temperature and w is the mass fraction of dissolved in water substance. A and B parameters were evaluated for 643 aqueous solutions of strong and wea...

MedWorm Sponsor Message: Directory of the best January Sales in the UK. Find the best Christmas presents too.




Ultrasound-assisted adsorption of Sunset Yellow CFC dye onto Cu doped ZnS nanoparticles loaded on activated carbon using response surface methodology based on central composite design

Thu, 24 Mar 2016 23:00:00 +0100

Publication date: July 2016 Source:Journal of Molecular Liquids, Volume 219 Author(s): Shilpi Agarwal, Inderjeet Tyagi, Vinod Kumar Gupta, Mehdi Dastkhoon, Mehrorang Ghaedi, Fakhri Yousefi, Arash Asfaram Removal of noxious Sunset Yellow CFC (SY) from the liquid phase using Cu doped ZnS nanoparticles loaded on activated carbon (Cu: ZnS-NPs-AC) was well examined and investigated. The adsorbent was characterized using various analytical techniques such as Field emission Scanning electron microscopy, Fourier transform infrared spectroscopy and X-ray diffraction. The very good fitting of developed equation for prediction of experimental data is judged with their acceptable R2 adjusted correlation coefficients (R2-Adj: 0.9941). The predicted model show maximum SY removal conditions adju...



Molecular structures of five adducts assembled from p-dimethylaminobenzaldehyde and organic acids

Thu, 24 Mar 2016 23:00:00 +0100

Publication date: 15 July 2016 Source:Journal of Molecular Structure, Volume 1116 Author(s): Shouwen Jin, Lanqing Wang, Hui Liu, Li Liu, Huan Zhang, Daqi Wang, Minghui Li, Jianzhong Guo, Ming Guo Five adducts 1–5 derived from p-dimethylaminobenzaldehyde have been prepared and characterized by X-ray diffraction analysis, IR, mp, and elemental analysis. Of the five adducts two are organic salts (1, and 2) and the other three (3–5) are cocrystals. In salts 1, and 2, the L molecules are protonated. The supramolecular architectures of the adducts 1–5 involve extensive intermolecular N–H⋯O, O–H⋯O, O–H⋯S, and C–H⋯O hydrogen bonds as well as other non-covalent interactions. The role of weak and strong non-covalent interactions in the crystal packing is ascertained....



Anticancer and enhanced antimicrobial activity of biosynthesizd silver nanoparticles against clinical pathogens

Thu, 24 Mar 2016 23:00:00 +0100

In this study crystalline structured nanoparticles with spherical in the size ranges from 10 to 80 nm and it shows excellent enhanced antimicrobial activity than the commercial antibiotics. The in vitro assay of silver nanoparticles on anticancer have great potential to inhibit the cell viability. Amide linkages and carboxylate groups of proteins from Enterococcus sp. may bind with silver ions and convert into nanoparticles. The activities of commercial antibiotics were enhanced by coating silver nanoparticles shows significant improved antimicrobial activity. Silver nanoparticles have the great potential to inhibit the cell viability of liver cancer cells lines (HepG2) and lung cancer cell lines (A549). Graphical abstract (Source: Journal of Molecular Structure)



Two hybrid compounds constructed from Ni-tris(imidazolyl) complexes and Keggin clusters: Syntheses, structures and electrochemical properties

Thu, 24 Mar 2016 23:00:00 +0100

Publication date: 15 July 2016 Source:Journal of Molecular Structure, Volume 1116 Author(s): Zhuanfang Zhang, Xiaojun Sun, Huiyuan Ma, Haijun Pang, Shaobin Li, Chunyan Zhao By introducing different polyoxotungstates into the Ni-tib (tib = 1, 3, 5-tris (1-imidazolyl)benzene) system, two new polyoxometalate-based inorganic-organic hybrids with distinct architectures, [Ni(Htib)4][PW12O40]2 (1) and [Nitib]2(H2O)4](GeW12O40)·2H2O (2) have been synthesized under the same hydrothermal conditions. Their structures have been determined by single-crystal X-ray diffraction analyses and characterized by infrared spectra (IR), elemental analyses, powder X-ray diffraction (PXRD) patterns and thermogravimetic (TG) analyses. Structural analyses show that compound 1 is a dimer, in which two neig...

MedWorm Sponsor Message: Directory of the best January Sales in the UK. Find the best Christmas presents too.




Surface enhanced Raman spectroscopy and quantum chemical studies on glycine single crystal

Thu, 24 Mar 2016 23:00:00 +0100

Publication date: 15 July 2016 Source:Journal of Molecular Structure, Volume 1116 Author(s): A. Parameswari, S. Premkumar, R. Premkumar, A. Milton Franklin Benial Adsorption characteristics of glycine (Gly) on silver surface were investigated based on density functional theory calculations and surface enhanced Raman spectroscopy (SERS) technique. The single crystals of Gly were grown by slow evaporation method and characterized by single crystal X-ray diffraction (XRD) technique. Silver nanoparticles (Ag NPs) were prepared by solution combustion method using Gly as fuel. The Ag NPs were characterized by XRD, ultraviolet–visible spectroscopy and high-resolution transmission electron microscopy techniques. The calculated structural parameters of Gly molecule were compared with the ex...



Synthesis, spectral characterization, crystal structure and molecular docking study of 2,7-diaryl-1,4-diazepan-5-ones

Thu, 24 Mar 2016 23:00:00 +0100

In this study, a series of variously substituted r-2,c-7-diaryl-1,4-diazepan-5-ones 9–16 have been synthesized using Schmidt rearrangement and are characterized by IR, mass and 1D & 2D NMR spectral data. The proton NMR coupling constant and estimated dihedral angles reveal that the compounds 9–16 prefer a chair conformation with equatorial orientation of alkyl and aryl groups. Single crystal X-ray structure has been solved for compounds 9 and 11 which also indicates the preference for distorted chair conformation with equatorial orientation of substituents. The compounds 9–16 have been docked with the structure of Methicillin-resistant Staphylococcus aureus (MRSA) and the results demonstrate that compound 10 is having better docking score and glide energy than others and it i...



Synthesis and photophysical properties of a single bond linked tetracene dimer

Thu, 24 Mar 2016 23:00:00 +0100

Publication date: 15 July 2016 Source:Journal of Molecular Structure, Volume 1116 Author(s): Tingting Sun, Li Shen, Heyuan Liu, Xuan Sun, Xiyou Li A tetracene dimer linked directly by a single bond has been successfully prepared by using electron withdrawing groups to improve the stability. The molecular structure of this dimer is characterized by 1H NMR, MALDI-TOF mass spectroscopy, and elemental analysis. The minimized molecular structure and X-ray crystallography reveal that the tetracene subunits of this dimer adopt an orthogonal configuration. Its absorption spectrum differs significantly from that of its monomeric counterpart, suggesting the presence of strong interactions between the two tetracene subunits. The excited state of this dimer is delocalized on both two tetracene ...



The effect of ligand substituent on crystal packing: Structural and theoretical studies of two Ga(III) supramolecular compounds

Thu, 24 Mar 2016 23:00:00 +0100

Publication date: 15 July 2016 Source:Journal of Molecular Structure, Volume 1116 Author(s): Janet Soleimannejad, Esfandiar Nazarnia A new Ga(III) supramolecular compound (4,4′-bipyH2)[Ga(hpydc)2]2·7H2O (2) (where H2hpydc = 4-hydroxy-pyridine-2,6-dicarboxylic acid and 4,4′-bipy = 4,4′-bipyridine) was synthesized using the proton transfer reaction. Compound 2 was structurally characterized using single crystal X-ray diffraction, and it was shown that its asymmetric unit consists of two independent anionic Ga(III) complexes, one fully protonated 4,4′-bipyridine and seven uncoordinated water molecules. In order to understand the effect of pyridine OH substituent on supramolecular interactions and crystal packing, compound 2 was compared with (bipyH2)[Ga(pydc)2]·(H2pydc)·4H2...



Hydrothermal synthesis of a new organic–inorganic hybrid with Dawson type polyanions as building blocks: Na3(C7NH8O2)3[P2W18O62]·16H2O

Thu, 24 Mar 2016 23:00:00 +0100

Publication date: 15 July 2016 Source:Journal of Molecular Structure, Volume 1116 Author(s): Fatma Hmida, Brahim Ayed, Amor Haddad A new organic–inorganic hybrid compound based on dawson polyoxotungstate, Na3(C7NH8O2)3 [P2W18O62].16H2O have been isolated under autogenous pressure method and characterized by single-crystal X-ray diffraction, infrared, ultraviolet spectroscopy, cyclic voltammetry and Thermogravimetric analysis (TGA). This compound crystallized in the triclinic system, space group P-1, with a = 14.063 (1) Å; b = 17.009 (1) Å; c = 17.868 (1) Å; α = 79.88 (1)°; β = 77.14 (1)°; γ = 79.25 (1)° and Z = 2. The crystal structures of the compounds exhibit three-dimensional supramolecular assembly based on the extensive hydrogen bonding interactions betwe...

MedWorm Sponsor Message: Directory of the best January Sales in the UK. Find the best Christmas presents too.




Spectroscopic [FT-IR and FT-Raman] and molecular modeling (MM) study of benzene sulfonamide molecule using quantum chemical calculations

Thu, 24 Mar 2016 23:00:00 +0100

Publication date: 15 July 2016 Source:Journal of Molecular Structure, Volume 1116 Author(s): K.S. Vinod, S. Periandy, M. Govindarajan The spectroscopic and molecular modeling (MM) study includes, FT-IR, FT-Raman and 13C NMR and 1H NMR spectra of the Benzene sulfonamide were recorded for the analysis. The observed experimental and theoretical frequencies (IR and Raman) were assigned according to their distinctive region. The present study of this title molecule have been carried out by hybrid computational calculations of HF and DFT (B3LYP) methods with 6-311+G(d,p) and 6-311++G(d,p) basis sets and the corresponding results are tabulated. The structural modifications of the compound due to the substitutions of NH2 and SO2 were investigated. The minimum energy conformers of the compound...



Electronic properties and chemical bondings of CHNO compounds

Thu, 24 Mar 2016 23:00:00 +0100

Publication date: 15 July 2016 Source:Journal of Molecular Structure, Volume 1116 Author(s): Han Qin, Qi-Jun Liu, Rui-Qing Chai, Fu-Sheng Liu, Zheng-Tang Liu We have performed the density functional theory (DFT) calculations within generalized gradient approximation (GGA) plus TS scheme to calculate the structural and electronic properties of CHNO compounds. Due to the insufficient description of intermolecular interactions within the GGA calculations, the GGA plus TS dispersion correction have been used to optimize the structural parameters. The calculated results based on the GGA + TS calculations are in agreement with the experimental data, indicating that the introduction of TS dispersion correction can effectively obtain the structural properties of CHNO compounds. The electr...



Tuning photophysical properties and electronic energy levels of 1-aminoanthraquinone derivatives by introducing N-ethyl substituent

Thu, 24 Mar 2016 23:00:00 +0100

Publication date: 15 July 2016 Source:Journal of Molecular Structure, Volume 1116 Author(s): Tianyang Wang, Haiya Sun, Ting Lu, Krithanthi C. Weerasinghe, Dongzhi Liu, Wenping Hu, Xueqin Zhou, Lichang Wang, Wei Li, Lizeng Liu It is proved that introducing the ethyl substituted group to 1-amino will enhance the intramolecular charge transfer (ICT) process of 1-N substituted anthraquinone derivatives. Bathochromic shift of the absorption maxima and diminished absorption intensity are observed with the increase of the electron donation abilities of the N-ethyl groups. Moreover, the intramolecular and intermolecular hydrogen bonds further intensify the ICT properties through introducing the end amino group. This work exhibits more effective acceptors than anthraquinone in novel mul...



Cytotoxicity of copper(II)-complexes with some S-alkyl derivatives of thiosalicylic acid. Crystal structure of the binuclear copper(II)-complex with S-ethyl derivative of thiosalicylic acid

Thu, 24 Mar 2016 23:00:00 +0100

Publication date: 15 July 2016 Source:Journal of Molecular Structure, Volume 1116 Author(s): Miloš V. Nikolić, Marina Ž. Mijajlović, Verica V. Jevtić, Zoran R. Ratković, Slađana B. Novaković, Goran A. Bogdanović, Jelena Milovanović, Aleksandar Arsenijević, Bojana Stojanović, Srećko R. Trifunović, Gordana P. Radić The spectroscopically predicted structure of the obtained copper(II)-complex with S-ethyl derivative of thiosalicylic acid was confirmed by X-ray structural study and compared to previously reported crystal structure of the Cu complex with S-methyl derivative. Single crystals suitable for X-ray measurements were obtained by slow crystallization from a water solution. Cytotoxic effects of S-alkyl (R = benzyl (L1), methyl (L2), ethyl (L3), propyl (L4) a...



Vibrational and ab initio molecular dynamics studies of bradykinin

Thu, 24 Mar 2016 23:00:00 +0100

In this study, the comprehensive theoretical and experimental investigations of Raman (RS) and infrared absorption (IR) spectra of bradykinin (BK) are presented. The ab initio Born-Oppenheimer molecular dynamics (BOMD) calculations, in the presence of water molecules that form the first coordination sphere, were used for conformational analysis of the BK structure. Based on the Density Functional Theory (DFT) calculations at the B3LYP/6-311G(d) level the vibrational spectra were interpreted. The calculated frequencies were scaled by means of the effective scaling frequency factor (ESFF) method. The theoretical data, which confirm the compact structure of BK in the presence of the water molecules revealed the remarkable effect of the intermolecular hydrogen bonding on the BK structural prop...

MedWorm Sponsor Message: Directory of the best January Sales in the UK. Find the best Christmas presents too.




Theoretical and experimental studies of two Co(II) and Ni(II) coordination complex with N,O donor 2-chloro-6-{[(4-hydroxy-3-methoxyphenyl)methylidene]amino}-4 nitrophenol ligand

Thu, 24 Mar 2016 23:00:00 +0100

Publication date: 15 July 2016 Source:Journal of Molecular Structure, Volume 1116 Author(s): Brajendra S. Kusmariya, Sandeep Tiwari, Anjali Tiwari, A.P. Mishra, Gowhar Ahmad Naikoo, Umar J. Pandit Here we report two mononuclear Co(II) and Ni(II) complexes of general formula [M(L)2(H2O)].2H2O; {M = CoII & NiII} derived from bidentate 2-chloro-6-{[(4-hydroxy-3-methoxyphenyl)methylidene]amino}-4 nitrophenol ligand (HL). These compounds were characterized by elemental analysis, spectral (FT-IR, electronic and 1H-NMR), molar conductance, thermal, PXRD, SEM and electrochemical studies. Distorted octahedral geometry was proposed around the metal center with ligand (HL). The PXRD and SEM analysis shows the crystalline nature of complexes. The broadening of diffraction peaks were ...